Pam, I hope that when you used GSAS you entered (as per instructions) "p 31 1 2" and not "p3112". Bob
R.B. Von Dreele IPNS Division Argonne National Laboratory Argonne, IL 60439-4814 -----Original Message----- From: Whitfield, Pamela [mailto:[EMAIL PROTECTED] Sent: Monday, October 18, 2004 12:50 PM To: '[EMAIL PROTECTED]' Alan I agree - I found them as well, but this particular P3112/P3212 group is very rare. Given that software tends to deal with space group interpretation on a case-by-case basis it does mean that problems can be specific to a particular group - especially if it hasn't been tested before. Some software deals with it OK, others don't. You won't find the Li material in the database, it's a recent postulated superstructure for a layered battery material. Pam Dr Pamela Whitfield CChem MRSC Energy Materials Group Institute for Chemical Process and Environmental Technology Building M12 National Research Council Canada 1200 Montreal Road Ottawa ON K1A 0R6 CANADA Tel: (613) 998 8462 Fax: (613) 991 2384 Email: <mailto:[EMAIL PROTECTED]> ICPET WWW: http://icpet-itpce.nrc-cnrc.gc.ca -----Original Message----- From: Hewat Alan [mailto:[EMAIL PROTECTED] Sent: October 18, 2004 2:42 PM To: [EMAIL PROTECTED] > The cell is in space group P3112 > There aren't even any structures with this space group in the ICSD > (not even the other enantiomorph P3212) Hmm, I found 24 entries in ICSD for P3122, especially minerals such as Muscovite 3T but also things like V6C5 and Ag2HPO4 but not Li3MnNiCoO6 Cenzual, K.;Gelato, L.M.;Penzo, M.;Parthe, E. Inorganic structure types with revised space groups.I. (1991) Acta Crystallographica B 47, 433-439 Tordjman, I.;Boudjada, A.;Guitel, J.C.;Masse, R. Structure de l'Hydrogenophosphate D'Argent (1978) Acta Crystallographica B 34, 3723-3725 Alan.
